Computational insights into flavonoids inhibition of dengue virus envelope protein: ADMET profiling, molecular docking, dynamics, PCA, and end-state free energy calculations.

Computational insights into flavonoids inhibition of dengue virus envelope protein: ADMET profiling, molecular docking, dynamics, PCA, and end-state free energy calculations.

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Dengue virus is a critical worldwide health concern, and efforts to identify useful antiviral drugs remain imperative. This study utilized computational techniques to investigate the flavonoids as a potential inhibitor of the dengue virus envelope protein (PDB ID: 1OKE). 33 flavonoids were docked am...

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Bibliographic Details
Main Authors: Amar Waiba, Anuraj Phunyal, Tika Ram Lamichhane, Madhav Prasad Ghimire, Hari Nyaupane, Ashish Phuyal, Achyut Adhikari
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2025-01-01
Series:PLoS ONE
Online Access:https://doi.org/10.1371/journal.pone.0327862
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https://doi.org/10.1371/journal.pone.0327862

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